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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	22-Apr-2024	/MASnI3/tetragonal/PBEsol HSE06-SOC	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Single point	DFT	-	-248.88848220; eV
	22-Apr-2024	/MASnI3/orthorhombic/PBEsol HSE06-SOC	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Single point	DFT	-	-248.95853691; eV
	22-Apr-2024	/MASnI3/orthorhombic/PBEsol SOC	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Single point	DFT	-	-214.12150296; eV
	26-Aug-2024	geom30_nox2_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1411.3392501; Eh
	26-Aug-2024	geom112_nox_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-934.9668682; Eh
	26-Aug-2024	geom62_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-535.0280519; Eh
	6-Sep-2024	/PBE/PMo P01Mo09O31-2H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-12.55714529; Eh
	25-Jun-2024	/Intermediates/Ni/100 C4H8_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-312.21134990; eV
	25-Jun-2024	/Intermediates/Ni/100 C3H6	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-295.69194571; eV
	18-Jun-2024	/Transition_states/Ru/0001 2513-2402+0111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Improved Dimer Method	DFT	-	-

Results 73451-73460 of 104128 (Search time: 0.044 seconds).